2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione

C16H21F4N5O4 — CID 158819365

IUPAC2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
SMILESCC[C@H](O)[C@H]1O[C@@H](n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)[C@H](C)[C@H]1F
InChIInChI=1S/C16H21F4N5O4/c1-3-7(26)10-8(17)6(2)13(29-10)25-11-9(12(27)23-14(21)22-11)24(15(25)28)5-4-16(18,19)20/h6-8,10,13,26H,3-5H2,1-2H3,(H3,21,22,23,27)/t6-,7+,8-,10-,13-/m1/s1
InChIKeyXCYOPHIUOSXKLS-HBSQLLDTSA-N
MW423.37 g/mol
LogP1.06
Rot. Bonds5

About 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione

2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione (PubChem CID 158819365) has the molecular formula C16H21F4N5O4 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
PubChem CID158819365
Molecular FormulaC16H21F4N5O4
Molecular Weight423.37 g/mol
Exact Mass423.15
IUPAC Name2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
SMILESCC[C@H](O)[C@H]1O[C@@H](n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)[C@H](C)[C@H]1F
InChIInChI=1S/C16H21F4N5O4/c1-3-7(26)10-8(17)6(2)13(29-10)25-11-9(12(27)23-14(21)22-11)24(15(25)28)5-4-16(18,19)20/h6-8,10,13,26H,3-5H2,1-2H3,(H3,21,22,23,27)/t6-,7+,8-,10-,13-/m1/s1
InChIKeyXCYOPHIUOSXKLS-HBSQLLDTSA-N
XLogP1.06
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione with MolForge

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Related Compounds

2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
CID 150911370
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
CID 169281179
2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
CID 150896807
methyl 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate
CID 151668534
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione (CID 158819365) is 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione is CC[C@H](O)[C@H]1O[C@@H](n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)[C@H](C)[C@H]1F.
What is the InChIKey of 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The InChIKey is XCYOPHIUOSXKLS-HBSQLLDTSA-N. The full InChI is InChI=1S/C16H21F4N5O4/c1-3-7(26)10-8(17)6(2)13(29-10)25-11-9(12(27)23-14(21)22-11)24(15(25)28)5-4-16(18,19)20/h6-8,10,13,26H,3-5H2,1-2H3,(H3,21,22,23,27)/t6-,7+,8-,10-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione has a molecular weight of 423.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione is sourced from PubChem (CID 158819365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).